(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H21FN4O4S — CID 19162976

IUPAC(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H21FN4O4S/c1-14-20-18(26-27-32(29,30)17-9-7-16(23)8-10-17)5-2-6-19(20)31-21(14)22(28)25-13-15-4-3-11-24-12-15/h3-4,7-12,27H,2,5-6,13H2,1H3,(H,25,28)/b26-18+
InChIKeyQVJMSCHVYIQUQM-NLRVBDNBSA-N
MW456.50 g/mol
LogP3.07
Rot. Bonds6

About (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162976) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162976
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C22H21FN4O4S/c1-14-20-18(26-27-32(29,30)17-9-7-16(23)8-10-17)5-2-6-19(20)31-21(14)22(28)25-13-15-4-3-11-24-12-15/h3-4,7-12,27H,2,5-6,13H2,1H3,(H,25,28)/b26-18+
InChIKeyQVJMSCHVYIQUQM-NLRVBDNBSA-N
XLogP3.07
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161467
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163092
(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163144
(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156429
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162304
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160123
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162957
N-[(E)-[2-[(4-fluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158511
(4E)-N-(2-bromo-4-methylphenyl)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163082
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159478
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158556
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159459

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162976) is (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2cccnc2)oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is QVJMSCHVYIQUQM-NLRVBDNBSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-14-20-18(26-27-32(29,30)17-9-7-16(23)8-10-17)5-2-6-19(20)31-21(14)22(28)25-13-15-4-3-11-24-12-15/h3-4,7-12,27H,2,5-6,13H2,1H3,(H,25,28)/b26-18+.
What are the key properties of (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).